1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 600178
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C15H24N4O2/c1-17-9-11-19(12-10-17)8-4-6-16-14(20)13-5-3-7-18(2)15(13)21/h3,5,7H,4,6,8-12H2,1-2H3,(H,16,20)
• InChIKey: RNMZXYORNIGJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.558289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7209933
• LogD (pH = 7.4): -1.9717966
• Log P: -0.8297616
• 摩尔折射率: 84.6698 cm^3
• 极化性: 31.890686 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.34
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 5